Bi2Br2Se2

MatHub2d-1154-Bi2Br2Se2

Basic properties

Property Value
Space group (59, 'Pmmn')
Crystal system rectangular
Magnetic No
Band gap (PBE) (eV) 1.15
Free energy (eV) -21.289
Free energy / atom (eV) -3.548

Lattice Parameters (basic)

a, b, c (Å): 4.210 5.877 30.000
α, β, γ (°): 90.000 90.000 90.000

Lattice Parameters (computed)

a, b, c (Å): 4.212 5.875 30.000
α, β, γ (°): 90.000 90.000 90.000

Electronic band structure (PBE)

Bi2Br2Se2
Property Value
Band gap 1.15 eV
E-fermi -4.018 eV
Vacuum level 2.299 eV
VBM -4.279 eV
CBM -3.132 eV
Work function 6.318 eV
Direct gap No

Density of States (DOS)

Bi2Br2Se2



Electronic band structure with SOC (PBE+SOC)

Bi2Br2Se2
Property Value
Band gap 0.89 eV
E-fermi -4.012 eV
VBM -4.268 eV
CBM -3.382 eV
Free energy (eV) -22.592
Free energy / atom (eV) -3.765

Vacuum potential

Bi2Br2Se2
Property Value
Band gap 1.15 eV
E-fermi -4.018 eV
Vacuum level 2.299 eV
VBM -4.279 eV
CBM -3.132 eV
Work function 6.318 eV

Elastic constant

Cij (N/m) xx yy xy
xx 37.078 8.073 0.000
yy 8.073 51.936 0.000
xy 0.000 0.000 9.718
Phonon mode at Γ point (THz)

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-41